Vibrational Frequencies calculated at B3LYP/SDD
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A |
3243 |
3117 |
2.51 |
|
|
|
2 |
A |
3236 |
3111 |
0.53 |
|
|
|
3 |
A |
3197 |
3073 |
6.38 |
|
|
|
4 |
A |
3156 |
3034 |
5.29 |
|
|
|
5 |
A |
3138 |
3016 |
19.52 |
|
|
|
6 |
A |
3111 |
2991 |
4.68 |
|
|
|
7 |
A |
3095 |
2976 |
2.40 |
|
|
|
8 |
A |
3053 |
2934 |
17.17 |
|
|
|
9 |
A |
1527 |
1468 |
13.18 |
|
|
|
10 |
A |
1511 |
1453 |
18.09 |
|
|
|
11 |
A |
1476 |
1419 |
18.58 |
|
|
|
12 |
A |
1472 |
1415 |
6.12 |
|
|
|
13 |
A |
1456 |
1399 |
10.10 |
|
|
|
14 |
A |
1445 |
1389 |
21.17 |
|
|
|
15 |
A |
1361 |
1308 |
3.89 |
|
|
|
16 |
A |
1306 |
1256 |
8.99 |
|
|
|
17 |
A |
1265 |
1216 |
1.95 |
|
|
|
18 |
A |
1096 |
1054 |
19.55 |
|
|
|
19 |
A |
1090 |
1048 |
9.28 |
|
|
|
20 |
A |
1031 |
992 |
35.73 |
|
|
|
21 |
A |
1009 |
970 |
7.37 |
|
|
|
22 |
A |
992 |
954 |
30.83 |
|
|
|
23 |
A |
881 |
847 |
43.60 |
|
|
|
24 |
A |
804 |
773 |
39.59 |
|
|
|
25 |
A |
767 |
737 |
30.24 |
|
|
|
26 |
A |
614 |
590 |
31.64 |
|
|
|
27 |
A |
517 |
497 |
4.18 |
|
|
|
28 |
A |
390 |
375 |
9.18 |
|
|
|
29 |
A |
323 |
310 |
27.79 |
|
|
|
30 |
A |
296 |
285 |
29.86 |
|
|
|
31 |
A |
249 |
239 |
1.80 |
|
|
|
32 |
A |
229 |
220 |
1.49 |
|
|
|
33 |
A |
181 |
174 |
2.45 |
|
|
|
34 |
A |
171 |
164 |
2.10 |
|
|
|
35 |
A |
144 |
138 |
0.18 |
|
|
|
36 |
A |
67 |
64 |
3.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24448.6 cm
-1
Scaled (by 0.9613) Zero Point Vibrational Energy (zpe) 23502.5 cm
-1
See section
III.C.1 List or set vibrational scaling factors
to change the scale factors used here.
See section
III.C.2
Calculate a vibrational scaling factor for a given set of molecules
to determine the least squares best scaling factor.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/SDD
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.591 |
|
|
|
2 |
H |
0.262 |
|
|
|
3 |
H |
0.221 |
|
|
|
4 |
H |
0.203 |
|
|
|
5 |
C |
-0.505 |
|
|
|
6 |
H |
0.281 |
|
|
|
7 |
H |
0.241 |
|
|
|
8 |
C |
-0.715 |
|
|
|
9 |
H |
0.249 |
|
|
|
10 |
H |
0.287 |
|
|
|
11 |
H |
0.251 |
|
|
|
12 |
S |
1.071 |
|
|
|
13 |
O |
-0.629 |
|
|
|
14 |
O |
-0.626 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.974 |
3.370 |
-3.600 |
6.333 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.186 |
-7.310 |
-1.021 |
y |
-7.310 |
-43.641 |
-2.153 |
z |
-1.021 |
-2.153 |
-50.953 |
|
Traceless |
| x | y | z |
x |
2.111 |
-7.310 |
-1.021 |
y |
-7.310 |
4.428 |
-2.153 |
z |
-1.021 |
-2.153 |
-6.539 |
|
Polar |
3z2-r2 | -13.078 |
x2-y2 | -1.545 |
xy | -7.310 |
xz | -1.021 |
yz | -2.153 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.153 |
-0.090 |
0.262 |
y |
-0.090 |
8.822 |
0.203 |
z |
0.262 |
0.203 |
8.657 |
<r2> (average value of r
2) Å
2
<r2> |
211.923 |
(<r2>)1/2 |
14.558 |